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CAS No.: | 27684-84-0 |
---|---|
Name: | PHENOL, 5-BROMO-2-NITRO- |
Article Data: | 26 |
Molecular Structure: | |
Formula: | C6H4BrNO3 |
Molecular Weight: | 218.007 |
Synonyms: | 2-Nitro-5-bromophenol;3-Bromo-6-nitrophenol; |
Density: | 1.881 g/cm3 |
Melting Point: | 40-42 °C |
Boiling Point: | 264.6 °C at 760 mmHg |
Flash Point: | 113.8 °C |
Appearance: | Yellow solid |
Hazard Symbols: | Xn |
Risk Codes: | 22-36/37/38 |
Safety: | 26-36/37-60 |
PSA: | 66.05000 |
LogP: | 2.58610 |
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The Phenol,5-bromo-2-nitro-, with the CAS registry number 27684-84-0, is also known as 3-Bromo-6-nitrophenol. It belongs to the product categories of Aromatics Compounds; Aromatics. This chemical's molecular formula is C6H4BrNO3 and molecular weight is 218.005. What's more, its IUPAC name is 5-bromo-2-nitrophenol. It is stable at room temperature.
Physical properties of Phenol,5-bromo-2-nitro- are: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.59; (4)ACD/LogD (pH 7.4): 1.36; (5)ACD/BCF (pH 5.5): 51.49; (6)ACD/BCF (pH 7.4): 3.04; (7)ACD/KOC (pH 5.5): 547.41; (8)ACD/KOC (pH 7.4): 32.29; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 66.05 Å2; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 42.37 cm3; (15)Molar Volume: 115.8 cm3; (16)Surface Tension: 64.3 dyne/cm; (17)Density: 1.881 g/cm3; (18)Flash Point: 113.8 °C; (19)Enthalpy of Vaporization: 52.27 kJ/mol; (20)Boiling Point: 264.6 °C at 760 mmHg; (21)Vapour Pressure: 0.00588 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1Br)O)[N+](=O)[O-]
(2)InChI: InChI=1S/C6H4BrNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H
(3)InChIKey: DTWHNSNSUBKGTC-UHFFFAOYSA-N